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	hartrees
Energy at 0K	-229.503705
Energy at 298.15K	-229.509665
HF Energy	-229.503705
Nuclear repulsion energy	124.221215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3015	20.04
2	A'	3071	2957	16.38
3	A'	3056	2942	13.32
4	A'	1519	1462	8.24
5	A'	1506	1449	1.17
6	A'	1429	1376	25.74
7	A'	1388	1336	6.86
8	A'	1226	1180	16.10
9	A'	1147	1105	6.16
10	A'	1036	998	16.92
11	A'	856	824	2.36
12	A'	512	493	10.33
13	A'	308	296	1.71
14	A"	3143	3026	39.58
15	A"	3118	3002	1.87
16	A"	1497	1441	9.22
17	A"	1291	1243	0.29
18	A"	1158	1115	5.35
19	A"	804	774	1.73
20	A"	225	216	0.35
21	A"	83	80	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.916	0.000
C2	0.000	0.674	0.000
O3	-0.211	-0.764	0.000
O4	-1.482	-1.065	0.000
H5	1.689	1.990	0.000
H6	1.958	0.483	0.886
H7	1.958	0.483	-0.886
H8	-0.496	1.070	-0.889
H9	-0.496	1.070	0.889

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5080	2.3899	3.5706	1.0930	1.0924	1.0924	2.1798	2.1798
C2	1.5080		1.4533	2.2847	2.1419	2.1577	2.1577	1.0927	1.0927
O3	2.3899	1.4533		1.3062	3.3466	2.6543	2.6543	2.0586	2.0586
O4	3.5706	2.2847	1.3062		4.4038	3.8751	3.8751	2.5147	2.5147
H5	1.0930	2.1419	3.3466	4.4038		1.7692	1.7692	2.5322	2.5322
H6	1.0924	2.1577	2.6543	3.8751	1.7692		1.7720	3.0852	2.5233
H7	1.0924	2.1577	2.6543	3.8751	1.7692	1.7720		2.5233	3.0852
H8	2.1798	1.0927	2.0586	2.5147	2.5322	3.0852	2.5233		1.7786
H9	2.1798	1.0927	2.0586	2.5147	2.5322	2.5233	3.0852	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.597	C1	C2	H8	112.918
C1	C2	H9	112.918	C2	C1	H5	109.840
C2	C1	H6	111.142	C2	C1	H7	111.142
C2	O3	O4	111.660	O3	C2	H8	107.058
O3	C2	H9	107.058	H5	C1	H6	108.107
H5	C1	H7	108.107	H6	C1	H7	108.400
H8	C2	H9	108.951

All results from a given calculation for C₂H₅OO (ethylperoxy radical)

using model chemistry: B3PW91/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.689
2	C	-0.216
3	O	-0.122
4	O	-0.156
5	H	0.235
6	H	0.241
7	H	0.241
8	H	0.233
9	H	0.233

	x	y	z	Total
	1.620	2.481	0.000	2.963
CHELPG
AIM
ESP

	x	y	z
x	5.599	0.973	0.000
y	0.973	4.623	0.000
z	0.000	0.000	3.765

<r²>	89.049
(<r²>)^1/2	9.437

All results from a given calculation for C2H5OO (ethylperoxy radical)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₂H₅OO (ethylperoxy radical)